(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C15H16N2O3 — CID 90669959

IUPAC(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC/C=C1\C[C@H]2C(=O)Nc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C15H16N2O3/c1-3-9-7-11-14(18)16-13-10(15(19)17(11)8-9)5-4-6-12(13)20-2/h3-6,11H,7-8H2,1-2H3,(H,16,18)/b9-3+/t11-/m0/s1
InChIKeyDHXUSEYFJTWOSE-BWLWAFFFSA-N
MW272.30 g/mol
LogP1.81
Rot. Bonds1

About (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 90669959) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID90669959
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC/C=C1\C[C@H]2C(=O)Nc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C15H16N2O3/c1-3-9-7-11-14(18)16-13-10(15(19)17(11)8-9)5-4-6-12(13)20-2/h3-6,11H,7-8H2,1-2H3,(H,16,18)/b9-3+/t11-/m0/s1
InChIKeyDHXUSEYFJTWOSE-BWLWAFFFSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 90669959) is (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C/C=C1\C[C@H]2C(=O)Nc3c(OC)cccc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is DHXUSEYFJTWOSE-BWLWAFFFSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-9-7-11-14(18)16-13-10(15(19)17(11)8-9)5-4-6-12(13)20-2/h3-6,11H,7-8H2,1-2H3,(H,16,18)/b9-3+/t11-/m0/s1.
What are the key properties of (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 272.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-8-ethylidene-4-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 90669959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).